N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 575360
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(c2OCCc2ccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C14H16N2O4/c17-13(15-5-6-16-7-9-20-14(16)18)11-3-1-2-10-4-8-19-12(10)11/h1-3H,4-9H2,(H,15,17)
• InChIKey: IMNRDZVUXJFSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62308437
• LogD (pH = 7.4): 0.6230844
• Log P: 0.6230845
• 摩尔折射率: 71.7508 cm^3
• 极化性: 27.170082 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4